MolNFT v1 · #104705 · protein
Structure of the human smoothened receptor in complex with SAG1.5
4QIN · Smoothened HOMOLOG/SOLUBLE cytochrome B562 chimeric protein: “Structure of the human smoothened receptor in complex with SAG1.5”. X-ray diffraction, 1 ligand (SG8), 4 pockets (best druggability 0.85). MolNFT v1 #104705 on GenesisL1…
- PDB
- 4QIN
- Type
- protein
- Length
- 447 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Smoothened HOMOLOG/SOLUBLE cytochrome B562 chimeric protein
- UniProt
- Q99835, P0ABE7
- Ligands
- SG8
- Pockets
- 4 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 70% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Smoothened HOMOLOG/SOLUBLE cytochrome B562 chimeric protein | protein | 447 | 70% helix, 4% strand | Q99835, P0ABE7 |
Ligands and binding sites
- SG8 · 3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 504 | 0.85 | 0.91 | 61 | SG8 |
| 2 | 227 | 0.52 | 0.76 | 36 | empty |
| 3 | 78 | 0.40 | 0.78 | 17 | empty |
| 4 | 88 | 0.37 | 0.76 | 17 | empty |
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 4QIN · Structure of the human smoothened receptor in complex with SAG1.5 · the same entry in another collection · chain A against A, TM-score 1.00
- Q99835 · AlphaFold monomer V2.0 prediction for smoothened homolog (Q99835) · a predicted model of the same protein · chain A against A, TM-score 0.75
- P0ABE7 · AlphaFold monomer V2.0 prediction for soluble cytochrome B562 (P0ABE7) · a predicted model of the same protein · chain A against A, TM-score 0.26
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q99835
- Every structure of UniProt P0ABE7
- Elsewhere: RCSB PDB 4QIN · PDBe 4QIN · UniProt Q99835 · UniProt P0ABE7
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